51248-35-2 Isobutyloxazolidine-2,5-dione

Introduction

CAS No. :	51248-35-2	MDL No. :	MFCD02684167
Formula :	C7H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHWZWIVZROVFEM-UHFFFAOYSA-N
M.W :	157.17	Pubchem ID :	100167
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.24
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	0.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	5.33 mg/ml ; 0.0339 mol/l
Class :	Very soluble
Log S (Ali) :	-2.01
Solubility :	1.53 mg/ml ; 0.00973 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	8.56 mg/ml ; 0.0545 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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